Article
Chemistry, Physical
Joong-Won Shin
Summary: The gas-phase structures of [Pb·Pro-H](+), [Ba·Pro-H](+), and [Pt·Pro-H](+) complexes were characterized using M06-L and X3LYP density functional theory calculations. Different isomeric structure types were investigated for each complex, and vibrational bands were assigned based on harmonic frequency analysis to aid in isomer assignments. The study provides a more direct approach for structure elucidation of the [M·Pro-H](+) complexes compared to previous methods.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Merve Demirtas, Hande Ustunel, Daniele Toffoli
Summary: The catalytic activity of gold can be enhanced by introducing other metals to its surface. In this study, the effect of Pt doping on the catalytic activity of a Au(111) surface for methanol dehydrogenation was investigated using first-principles density functional theory. It was found that Pt surface doping significantly decreases the activation energy barrier of this reaction.
Article
Chemistry, Physical
Jihye Baek, Kyungju Nam, Jung-yeon Park, JinHyeok Cha
Summary: This study elucidates the mechanism of the TiCl4 half-cycle reaction on the surface of Pt nanoparticles and its deposition characteristics. The analysis of the electronic structure of TiCl4-adsorbed Pt nanoparticles confirms that the Pt (1 1 1) surface is a favorable pathway for the release of HCl.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Milan R. Milovanovic, Jelena M. Zivkovic, Dragan B. Ninkovic, Snezana D. Zaric
Summary: This study investigates the properties of antiparallel water-water interactions and determines the most stable geometry and interaction energy. Compared to classical hydrogen bonds in water dimers, antiparallel water-water interactions are stronger and have more negative interaction energies.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Junjie Chen, Linke Li
Summary: Density functional theory calculations were used to study the reaction mechanisms of methane autothermal reforming on Pt(1 1 1) surfaces. The results showed that formyl was the preferred adsorbed oxygen-containing species on the surface, and methane could be dissociated to form carbon via a series of steps including methane oxidation and dehydrogenation. Hydroxyl radicals were found to play a minor role in the overall reforming process, with their main relevance being the formation of methanol fragments from carbon adsorbed on the surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Zhiyao Duan, Graeme Henkelman
Summary: This study uses global optimization and constant-potential density functional theory to simulate the complete process of Pt dissolution, revealing the formation and dissolution mechanism of a two-dimensional Pt surface oxide. The findings provide a fundamental understanding of Pt dissolution under potential cycling, which is essential for the rational design of durable Pt-based cathodes for fuel cells.
Article
Chemistry, Applied
Guangdong Liu, Huiqiu Deng, Jeffrey Greeley, Zhenhua Zeng
Summary: This study reveals that under anhydrous conditions, (111) terrace sites are inactive for the oxygen reduction reaction (ORR) while step edges, particularly the (110) type with a unique accumulation of O, exhibit lower overpotential and serve as the active sites for ORR.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
YeeJie Wong, Young Hyun Choi, Shunsuke Tanaka, Haruka Yoshioka, Kozo Mukai, Harry H. Halim, Abdul Rahman Mohamed, Kouji Inagaki, Yuji Hamamoto, Ikutaro Hamada, Jun Yoshinobu, Yoshitada Morikawa
Summary: The study revealed that CO2 adsorption on Pt surfaces occurs at terrace, step, and defect sites with different energies, and is more stable at higher coverage due to lateral attractive interactions between CO2 molecules. The experimentally measured adsorption energies of CO2 on Pt were successfully reproduced using various functionals in density functional theory calculations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Chemical
Ratshilumela S. Dima, David Magolego Tshwane, Katekani Shingange, Rosinah Modiba, Nnditshedzeni E. Maluta, Rapela R. Maphanga
Summary: In this study, the adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The results showed that both molecules adsorb via chemisorption rather than physisorption.
Review
Chemistry, Physical
Xiaogang Yang, Yuanxing Wang, Chang Ming Li, Dunwei Wang
Summary: This review summarizes current advances in studies on surface chemistry within the context of water oxidation, including intermediates, reaction mechanisms, and their influences on the reaction kinetics. It also outlines how multiple charge transfer relies on intermediate coverage and accumulated charge numbers. Density functional theories are used to discuss intermediates and rate-determining steps on some water oxidation catalysts.
Article
Energy & Fuels
Kun Wang, Kunlun Li, Fuqing Wang
Summary: In this study, the adsorption of CO onto the surface of nickel was investigated using density functional theory (DFT). The adsorption parameters and electronic states of CO on different nickel surfaces with varying coverage levels were calculated. The results showed that the most stable adsorption sites were valley sites on Ni(111) and Ni(100) surfaces, and a short bridge site on the Ni(110) surface. The energy comparison indicated that CO adsorption on the Ni(100) surface was the most favorable. Additionally, the density of states analysis revealed that the adsorption mechanism involved orbital hybridization.
Article
Chemistry, Physical
Keita Kobayashi, Akiko Yamaguchi, Masahiko Okumura
Summary: Machine learning molecular dynamics (MLMD) is a promising method for accurately predicting material properties with low computational costs. By utilizing machine learning potentials (MLPs), the structural and mechanical properties of materials can be evaluated and compared with other simulations and experimental results.
APPLIED CLAY SCIENCE
(2022)
Article
Chemistry, Physical
Rui Yao, Jayson Pinals, Roham Dorakhan, Jose E. Herrera, Minhua Zhang, Prashant Deshlahra, Ya-Huei Cathy Chin
Summary: This study reports the discovery of CoMoOx moieties with synergistic catalytic roles in C2H6-CO2 catalysis. The study reveals the multiple catalytic cycles involved in C2H6-CO2 catalysis and proposes an efficient catalytic mechanism based on these cycles. This research provides the mechanistic basis for designing CoMoOx moieties with dual functionality for effective C2H6-CO2 catalysis.
Article
Chemistry, Physical
Mi Yoo, Eunji Kang, Hyunwoo Ha, Jieun Yun, Hyuk Choi, Ju Hyeok Lee, Tae Jun Kim, Jiho Min, Jin-Seok Choi, Kug-Seung Lee, Namgee Jung, Sungtak Kim, Chunjoong Kim, Young-Sang Yu, Hyun You Kim
Summary: We proposed an interface-engineered oxide-supported Pt nanoparticle-based catalyst, which exhibited improved low-temperature activity toward CO oxidation. The CeOx-TiO2 hybrid oxide support was synthesized by wet-impregnating 1 wt % Ce on TiO2, and the Pt/CeOx-TiO2 catalyst was prepared by impregnating 2 wt % Pt on the CeOx-TiO2 support. The formation of Pt-CeOx-TiO2 interfaces opened up the interface-mediated Mars-van Krevelen CO oxidation pathway, leading to additional interfacial reaction sites for CO oxidation. The specific reaction rate of Pt/CeOx-TiO2 for CO oxidation was increased by 3.2 times compared with Pt/TiO2 at 140 degrees C.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Wijnand Marquart, Shaine Raseale, Michael Claeys, Nico Fischer
Summary: The CO2 oxidative dehydrogenation reaction has the potential to play a role in CO2-utilizing catalytic reactions. Transition metal carbides, especially MoxCy, are promising catalysts for this reaction. The addition of promoters can significantly influence the crystal structure and acid-base characteristics of the carbide system, leading to enhanced activity, stability, and selectivity of the catalyst.
Article
Chemistry, Physical
Fangfang Fan, Nanhao Chen, Yongheng Wang, Ruibo Wu, Zexing Cao
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Chemistry, Inorganic & Nuclear
Ping Li, Zexing Cao
Article
Chemistry, Multidisciplinary
Yuanyuan Li, Yanzhen Gan, Zexing Cao
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Chemistry, Inorganic & Nuclear
Ping Li, Zexing Cao
Editorial Material
Chemistry, Multidisciplinary
Yirong Mo, Wei Wu, Zexing Cao
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Physics, Condensed Matter
Lei Fang, Xinrui Cao, Zexing Cao
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Chemistry, Multidisciplinary
Binju Wang, Zexing Cao, Carme Rovira, Jinshuai Song, Sason Shaik
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Physical
Fangfang Fan, Yongchao Zheng, Yuwei Zhang, He Zheng, Jinyi Zhong, Zexing Cao
Article
Chemistry, Multidisciplinary
Xiangfei Zhang, Ping Li, Binju Wang, Zexing Cau
FRONTIERS IN CHEMISTRY
(2019)
Article
Chemistry, Physical
Qing Zhang, Zexing Cao
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Multidisciplinary
Peng Wu, Fangfang Fang, Jinshuai Song, Wei Peng, Jia Liu, Chunsen Li, Zexing Cao, Binju Wang
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Physical
Lei Fang, Zexing Cao
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Yuwei Zhang, Kelin Xia, Zexing Cao, Frauke Graeter, Fei Xia
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Fangfang Fan, Yuan Zhao, Zexing Cao
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Inorganic & Nuclear
Ping Li, Zexing Cao
DALTON TRANSACTIONS
(2019)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)